data_global
_chemical_name_mineral 'Clinoatacamite'
loop_
_publ_author_name
'Malcherek T'
'Schluter J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 65 
_journal_year 2009
_journal_page_first 334
_journal_page_last 341
_publ_section_title
;
 Structures of the pseudo-trigonal polymorphs of Cu2(OH)3Cl
 Note: Sample #2
;
_database_code_amcsd 0017750
_chemical_compound_source 'Santa Catalina mine, Sierra Gorda district, Chile'
_chemical_formula_sum 'Cu2 O3 H3 Cl'
_cell_length_a 6.1226
_cell_length_b 6.8346
_cell_length_c 9.1841
_cell_angle_alpha 90
_cell_angle_beta 99.577
_cell_angle_gamma 90
_cell_volume 378.957
_exptl_crystal_density_diffrn      3.743
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.00000   0.50000   0.50000
Cu2   0.00000   0.00000   0.00000
Cu3   0.25292   0.24557   0.74944
O1   0.28090   0.30560   0.54320
O2   0.41566   0.99450   0.76790
O3   0.26750   0.68450   0.54100
H1   0.22000   0.20000   0.47000
H2   0.58000   0.99300   0.78000
H3   0.23000   0.79000   0.47000
Cl   0.11240   0.99860   0.30610
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01300 0.01390 0.01290 -0.00060 0.00330 -0.00040
Cu2 0.01610 0.01640 0.01560 -0.00010 0.00670 -0.00030
Cu3 0.01810 0.01270 0.01560 0.00080 0.00570 0.00130
O1 0.03500 0.02100 0.01900 -0.01300 0.01100 -0.00700
O2 0.01700 0.01500 0.04000 0.00200 0.01500 -0.00200
O3 0.02900 0.01600 0.01900 0.00600 0.01000 0.00500
H1 0.16000 0.00000 0.00000 0.00000 0.00000 0.00000
H2 0.16000 0.00000 0.00000 0.00000 0.00000 0.00000
H3 0.16000 0.00000 0.00000 0.00000 0.00000 0.00000
Cl 0.01810 0.01870 0.01730 0.00020 0.00390 0.00080